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PUBCHEM-ZINC03150950

 MMsINC code: MMs03001719
Type: Neutral
Formula: C17H16INO3
SMILES:   Ic1cc(cc(\C=N\c2ccc(cc2)C(OCC)=O)c1O)C
InChI:   InChI=1/C17H16INO3/c1-3-22-17(21)12-4-6-14(7-5-12)19-10-13-8-11(2)9-15(18)16(13)20/h4-10,20H,3H2,1-2H3/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.223 g/mol  logS: -5.12205  SlogP: 4.23252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187419  Sterimol/B1: 2.67298  Sterimol/B2: 3.21947  Sterimol/B3: 3.23483
  Sterimol/B4: 7.00806  Sterimol/L: 18.5041 
 
 Surface and Volume Properties
  Accessible surface: 604.042  Positive charged surface: 331.377  Negative charged surface: 272.665  Volume: 313.5
  Hydrophobic surface: 501.308  Hydrophilic surface: 102.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.